dymron_CONF24_octanol

Title:	dymron_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379555
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF24_octanol
O	1.115275	-1.302430	1.469376
N	0.418393	-0.273908	-0.426928
N	-1.090953	-0.943940	1.206373
C	1.736600	-0.143323	-1.045804
C	2.690265	0.622389	-0.130730
C	1.531865	0.683645	-2.319022
C	2.264125	-1.521045	-1.448074
C	2.239954	1.764302	0.531759
C	4.022975	0.256580	0.027313
C	0.210310	-0.864364	0.769348
C	3.089091	2.507917	1.336022
C	4.878271	1.001215	0.831453
C	4.416358	2.128049	1.492153
C	-2.296089	-0.729195	0.526843
C	-3.366397	-0.173234	1.228988
C	-2.499679	-1.114648	-0.796334
C	-4.812162	-0.378687	-0.703916
C	-4.600778	-0.013476	0.624833
C	-3.737060	-0.924428	-1.396662
C	-6.159261	-0.215673	-1.343455
H	2.482607	0.830826	-2.829851
H	0.854917	0.174012	-3.008110
H	1.116454	1.668151	-2.097446
H	2.494300	-2.149014	-0.588908
H	3.165532	-1.435653	-2.054423
H	1.514393	-2.032646	-2.052184
H	-0.342393	0.218273	-0.869424
H	1.207210	2.076251	0.429756
H	4.416064	-0.621277	-0.467431
H	2.712798	3.386438	1.844974
H	5.909377	0.689966	0.943166
H	5.080562	2.704426	2.123408
H	-3.229207	0.131086	2.259995
H	-1.708462	-1.587922	-1.362830
H	-5.414512	0.412991	1.200189
H	-3.867117	-1.232245	-2.427572
H	-6.112719	-0.368721	-2.421172
H	-6.571913	0.778367	-1.165590
H	-6.877295	-0.934370	-0.942253
H	-1.169903	-1.176599	2.185634

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.225113
N2	H27	1.008385
N2	C10	1.350190
N2	C4	1.462098
N3	C10	1.374994
N3	C14	1.400082
N3	H40	1.009612
C4	C5	1.527466
C4	C7	1.529124
C4	C6	1.531952
C5	C9	1.391010
C5	C8	1.394861
C6	H23	1.091290
C6	H21	1.089274
C6	H22	1.092166
C7	H25	1.089718
C7	H26	1.090313
C7	H24	1.088803
C8	H28	1.083641
C8	C11	1.385942
C9	H29	1.081630
C9	C12	1.390199
C11	C13	1.389358
C11	H30	1.082787
C12	H31	1.082837
C12	C13	1.385512
C13	H32	1.082525
C14	C16	1.393133
C14	C15	1.395586
C15	H33	1.083701
C15	C18	1.383554
C16	C19	1.388412
C16	H34	1.082095
C17	C19	1.390530
C17	C20	1.500086
C17	C18	1.394144
C18	H35	1.084007
C19	H36	1.083717
C20	H37	1.089525
C20	H38	1.090886
C20	H39	1.092273

Solvation input


CPCM Dielectric	-0.03262720Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-844.71405051	Eh
Nuclear Repulsion	1490.84718203	Eh
Electronic Energy	-2335.56123254	Eh
One Electron Energy	-4105.54461917	Eh
Two Electron Energy	1769.98338664	Eh
Potential Energy	-1685.54012158	Eh
Kinetic Energy	840.82607106	Eh
Virial Ratio	2.00462400
Dispersion correction	-0.018266083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01239	2.32796	-1.68443
y	1.52978	-0.74255	0.78723
z	-10.66172	9.25876	-1.40297
μ [Debye]			5.92044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.71405051	Eh
Final Single Point Energy	-844.73231659
CPCM Dielectric	-0.0326272	Eh
Nuclear Repulsion	1490.84718203	Eh
Dispersion correction	-0.018266083	Eh

Report data

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